Information card for entry 4132157

Structure parameters

• Formula: C20 H25 N O5
• Calculated formula: C20 H25 N O5
• SMILES: O=C1N([C@@]23[C@@](C1)(CC[C@H]2C(=O)OC)c1c(CC3)ccc(OC)c1OC)C.O=C1N([C@]23[C@](C1)(CC[C@@H]2C(=O)OC)c1c(CC3)ccc(OC)c1OC)C
• Title of publication: Total Synthesis of the Norhasubanan Alkaloid Stephadiamine.
• Authors of publication: Hartrampf, Nina; Winter, Nils; Pupo, Gabriele; Stoltz, Brian M.; Trauner, Dirk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 28
• Pages of publication: 8675 - 8680
• a: 11.5962 ± 0.0005 Å
• b: 14.1871 ± 0.0007 Å
• c: 21.2925 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3503 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No